(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate

C12H18O4 — CID 54451998

IUPAC(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
SMILESCCCCCC(=O)Oc1c(C)oc(C)c1O
InChIInChI=1S/C12H18O4/c1-4-5-6-7-10(13)16-12-9(3)15-8(2)11(12)14/h14H,4-7H2,1-3H3
InChIKeyWVOWWEMXHZUJBN-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.09
Rot. Bonds5

About (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate

(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate (PubChem CID 54451998) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate.

Molecular Properties

Compound Name(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
PubChem CID54451998
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate
SMILESCCCCCC(=O)Oc1c(C)oc(C)c1O
InChIInChI=1S/C12H18O4/c1-4-5-6-7-10(13)16-12-9(3)15-8(2)11(12)14/h14H,4-7H2,1-3H3
InChIKeyWVOWWEMXHZUJBN-UHFFFAOYSA-N
XLogP3.09
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetracosanoate
CID 54476703
(2-ethyl-4-hydroxy-5-methylfuran-3-yl) tetradecanoate
CID 54502078
(5-ethyl-4-hydroxy-2-methylfuran-3-yl) tricosanoate
CID 54317363
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
CID 91232542
(5-methyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797740
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate?
The IUPAC name of (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate (CID 54451998) is (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate.
What is the SMILES notation for (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate?
The canonical SMILES for (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate is CCCCCC(=O)Oc1c(C)oc(C)c1O.
What is the InChIKey of (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate?
The InChIKey is WVOWWEMXHZUJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-7-10(13)16-12-9(3)15-8(2)11(12)14/h14H,4-7H2,1-3H3.
What are the key properties of (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate?
(4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate has a molecular weight of 226.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-dimethylfuran-3-yl) hexanoate is sourced from PubChem (CID 54451998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).